tert-butyl 5-[(4-methoxy-2,3-dihydro-1H-indene-1-carbonyl)sulfamoyl]-1,3-dimethylpyrazole-4-carboxylate

C21H27N3O6S — CID 135309687

IUPACtert-butyl 5-[(4-methoxy-2,3-dihydro-1H-indene-1-carbonyl)sulfamoyl]-1,3-dimethylpyrazole-4-carboxylate
SMILESCOc1cccc2c1CCC2C(=O)NS(=O)(=O)c1c(C(=O)OC(C)(C)C)c(C)nn1C
InChIInChI=1S/C21H27N3O6S/c1-12-17(20(26)30-21(2,3)4)19(24(5)22-12)31(27,28)23-18(25)15-11-10-14-13(15)8-7-9-16(14)29-6/h7-9,15H,10-11H2,1-6H3,(H,23,25)
InChIKeyBASKICXOLNXARY-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.23
Rot. Bonds5

About tert-butyl 5-[(4-methoxy-2,3-dihydro-1H-indene-1-carbonyl)sulfamoyl]-1,3-dimethylpyrazole-4-carboxylate

tert-butyl 5-[(4-methoxy-2,3-dihydro-1H-indene-1-carbonyl)sulfamoyl]-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 135309687) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is tert-butyl 5-[(4-methoxy-2,3-dihydro-1H-indene-1-carbonyl)sulfamoyl]-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(4-methoxy-2,3-dihydro-1H-indene-1-carbonyl)sulfamoyl]-1,3-dimethylpyrazole-4-carboxylate
PubChem CID135309687
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Nametert-butyl 5-[(4-methoxy-2,3-dihydro-1H-indene-1-carbonyl)sulfamoyl]-1,3-dimethylpyrazole-4-carboxylate
SMILESCOc1cccc2c1CCC2C(=O)NS(=O)(=O)c1c(C(=O)OC(C)(C)C)c(C)nn1C
InChIInChI=1S/C21H27N3O6S/c1-12-17(20(26)30-21(2,3)4)19(24(5)22-12)31(27,28)23-18(25)15-11-10-14-13(15)8-7-9-16(14)29-6/h7-9,15H,10-11H2,1-6H3,(H,23,25)
InChIKeyBASKICXOLNXARY-UHFFFAOYSA-N
XLogP2.23
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(4-methoxy-2,3-dihydro-1H-indene-1-carbonyl)sulfamoyl]-1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of tert-butyl 5-[(4-methoxy-2,3-dihydro-1H-indene-1-carbonyl)sulfamoyl]-1,3-dimethylpyrazole-4-carboxylate (CID 135309687) is tert-butyl 5-[(4-methoxy-2,3-dihydro-1H-indene-1-carbonyl)sulfamoyl]-1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[(4-methoxy-2,3-dihydro-1H-indene-1-carbonyl)sulfamoyl]-1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-[(4-methoxy-2,3-dihydro-1H-indene-1-carbonyl)sulfamoyl]-1,3-dimethylpyrazole-4-carboxylate is COc1cccc2c1CCC2C(=O)NS(=O)(=O)c1c(C(=O)OC(C)(C)C)c(C)nn1C.
What is the InChIKey of tert-butyl 5-[(4-methoxy-2,3-dihydro-1H-indene-1-carbonyl)sulfamoyl]-1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is BASKICXOLNXARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-12-17(20(26)30-21(2,3)4)19(24(5)22-12)31(27,28)23-18(25)15-11-10-14-13(15)8-7-9-16(14)29-6/h7-9,15H,10-11H2,1-6H3,(H,23,25).
What are the key properties of tert-butyl 5-[(4-methoxy-2,3-dihydro-1H-indene-1-carbonyl)sulfamoyl]-1,3-dimethylpyrazole-4-carboxylate?
tert-butyl 5-[(4-methoxy-2,3-dihydro-1H-indene-1-carbonyl)sulfamoyl]-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(4-methoxy-2,3-dihydro-1H-indene-1-carbonyl)sulfamoyl]-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 135309687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).